(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate

C29H22ClN5O4 — CID 137431571

IUPAC(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESCCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1
InChIInChI=1S/C29H22ClN5O4/c1-2-38-28(36)19-10-11-21(33-15-19)16-39-29(37)26-27(31)35-24(17-7-4-3-5-8-17)25(34-26)20-13-18-9-6-12-32-23(18)22(30)14-20/h3-15H,2,16H2,1H3,(H2,31,35)
InChIKeyGLAYLAUWGDOXRE-UHFFFAOYSA-N
MW539.98 g/mol
LogP5.52
Rot. Bonds7

About (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate

(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (PubChem CID 137431571) has the molecular formula C29H22ClN5O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
PubChem CID137431571
Molecular FormulaC29H22ClN5O4
Molecular Weight539.98 g/mol
Exact Mass539.14
IUPAC Name(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESCCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1
InChIInChI=1S/C29H22ClN5O4/c1-2-38-28(36)19-10-11-21(33-15-19)16-39-29(37)26-27(31)35-24(17-7-4-3-5-8-17)25(34-26)20-13-18-9-6-12-32-23(18)22(30)14-20/h3-15H,2,16H2,1H3,(H2,31,35)
InChIKeyGLAYLAUWGDOXRE-UHFFFAOYSA-N
XLogP5.52
TPSA130.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The IUPAC name of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (CID 137431571) is (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.
What is the SMILES notation for (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The canonical SMILES for (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is CCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1.
What is the InChIKey of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The InChIKey is GLAYLAUWGDOXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O4/c1-2-38-28(36)19-10-11-21(33-15-19)16-39-29(37)26-27(31)35-24(17-7-4-3-5-8-17)25(34-26)20-13-18-9-6-12-32-23(18)22(30)14-20/h3-15H,2,16H2,1H3,(H2,31,35).
What are the key properties of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate has a molecular weight of 539.98 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is sourced from PubChem (CID 137431571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).